(4aR,7aS)-1-acetyl-4-{2-[(2-methylphenyl)sulfanyl]acetyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 774219
• 分子式: C17H22N2O4S2
• 平均质量: 382.49758
• 单一同位素质量: 382.10209919
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)C)CCN2C(=O)CSc2c(C)cccc2)C1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C)CSc1ccccc1C
• InChI: InChI=1S/C17H22N2O4S2/c1-12-5-3-4-6-16(12)24-9-17(21)19-8-7-18(13(2)20)14-10-25(22,23)11-15(14)19/h3-6,14-15H,7-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: BXUFWGMMWDOYBH-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-{2-[(2-methylphenyl)sulfanyl]acetyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-{2-[(2-methylphenyl)sulfanyl]acetyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-{[(2-methylphenyl)thio]acetyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 18.771011
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22415194
• LogD (pH = 7.4): -0.22415186
• Log P: -0.22415186
• 摩尔折射率: 96.9694 cm^3
• 极化性: 38.74139 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.87
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3